CAS No.121-50-6,3-Amino-4-chlorobenzotrifluoride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	121-50-6
Name:	3-Amino-4-chlorobenzotrifluoride
Article Data:	15

Formula:	C₇H₅ClF₃N
Molecular Weight:	195.572
Synonyms:	3-Amino-4-chloro-alpha,alpha,alpha-trifluorotoluene;2-Chloro-5-(trifluoromethyl)aniline;4-Chloro-3-aminobenzotrifluoride;6-Chloro-3-(trifluoromethyl)aniline;6-Chloro-alpha,alpha,alpha-trifluoro-m-toluidine;AI3-26183;Azoene Fast Orange RD Salt;BRN 0879910;C.I. 37050;CCRIS 2816;Daito Orange Salt RD;Diazo Fast Orange RD;
EINECS:	204-475-7
Density:	1.428 g/cm³
Melting Point:	10 °C
Boiling Point:	208 °C at 760 mmHg
Flash Point:	79.6 °C
Solubility:	water: 11 g/L (60 °C)
Appearance:	clear colorless to light yellow liquid
Hazard Symbols:	Xn,Xi,N
Risk Codes:	20/21/22-51/53-36/37/38
Safety:	36/37-60-57-36/37/39-26-36
Transport Information:	UN 2810 6.1/PG 3
PSA:	26.02000
LogP:	3.52220

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Specification

The IUPAC name of 3-Amino-4-Chlorobenzotrifluoride is 2-chloro-5-(trifluoromethyl)aniline. With the CAS registry number 121-50-6, it is also named as 6-Chloro-alpha,alpha,alpha-trifluoro-m-toluidine. The product's categories are trifluoromethylbenzene serise; amines; blocks; fluoro compounds; aromatic halides (substituted); aniline; miscellaneous. It is clear colorless to light yellow liquid which is moderate toxic and flammable. 3-Amino-4-Chlorobenzotrifluoride will produce toxic nitrogen oxide, chloride and fluoride fumes when buring. In addition, the storage environment should be ventilate, low-temperature and dry. Furthermore, it is used as intermediates of medicine and pesticide.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.44; (4)ACD/LogD (pH 7.4): 3.44; (5)ACD/BCF (pH 5.5): 240.5; (6)ACD/BCF (pH 7.4): 240.52; (7)ACD/KOC (pH 5.5): 1761.98; (8)ACD/KOC (pH 7.4): 1762.13; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.5; (13)Molar Refractivity: 40.36 cm³; (14)Molar Volume: 137.1 cm³; (15)Polarizability: 16×10^-24 cm³; (16)Surface Tension: 31.9 dyne/cm; (17)Enthalpy of Vaporization: 44.42 kJ/mol; (18)Vapour Pressure: 0.219 mmHg at 25°C; (19)Exact Mass: 195.006261; (20)MonoIsotopic Mass: 195.006261; (21)Topological Polar Surface Area: 26; (22)Heavy Atom Count: 12; (23)Complexity: 159.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. And it is also irritating to eyes, respiratory system and skin. In addition, 3-Amino-4-Chlorobenzotrifluoride is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. Use appropriate container to avoid environmental contamination. This material and its container must be disposed of as hazardous waste.

People can use the following data to convert to the molecule structure.
1. SMILES: Clc1ccc(cc1N)C(F)(F)F;
2. InChI: InChI=1/C7H5ClF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2.

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	100mg/kg (100mg/kg)		National Technical Information Service. Vol. AD277-689,